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2-叔丁基-6,9-二溴-4,11-二氧代-5,10-二氢-顺式-1H,3H,4H,11H-2-氮杂-3a,4a,10a,11a-四氮杂-苯并[f]茚并[2,1,7-ija]薁-11b,11c-二羧酸二乙酯

Diethyl 2-tert-butyl-6,9-dibromo-4,11-dioxo-5,10-dihydro-cis-1H,3H,4H,11H-2-azo-3a,4a,10a,11a-tetra-aza-benz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxyl-ate.

作者信息

Qin Jing, Guo Hui-Zhen, Cao Li-Ping

机构信息

Key Laboratory of Pesticides and Chemical Biology of the Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2007 Dec 6;64(Pt 1):o37-8. doi: 10.1107/S1600536807062472.

Abstract

In the title compound, C(24)H(29)Br(2)N(5)O(6), a glycoluril derivative, the 1,4-dibromo-benzene ring is fused to the seven-membered ring of the glycoluril unit containing two N atoms. The two five-membered rings in the glycoluril unit are approximately planar and the dihedral angle between them is 69.8 (2)°. The six-membered ring containing three N atoms adopts a chair conformation. The crystal packing is stabilized by an inter-molecular non-classical C-H⋯O hydrogen bond and a weak C-H⋯π inter-action. Both of the ester groups are found to be disordered over two positions. The occupancies of the disordered positions were refined to 0.73(1):0.27(1) and 0.56(1):0.44(1).

摘要

在标题化合物C₂₄H₂₉Br₂N₅O₆(一种甘脲衍生物)中,1,4 - 二溴苯环与含有两个氮原子的甘脲单元的七元环稠合。甘脲单元中的两个五元环近似平面,它们之间的二面角为69.8 (2)°。含有三个氮原子的六元环呈椅式构象。晶体堆积通过分子间非经典C - H⋯O氢键和弱C - H⋯π相互作用得以稳定。发现两个酯基在两个位置上无序。无序位置的占有率精修后为0.73(1):0.27(1)和0.56(1):0.44(1)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/60e1/2914997/2cf3709e1481/e-64-00o37-fig1.jpg

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